Crystallography Open Database

Information card for entry 7159286

Preview

Coordinates	7159286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 F5 N O4
Calculated formula	C22 H20 F5 N O4
SMILES	O(C(=O)N[C@H](/C=C/C(=O)Oc1c(F)c(F)c(F)c(F)c1F)Cc1ccccc1)C(C)(C)C
Title of publication	Cyclization of <i>N</i>-Boc-(<i>E</i>)-α,β-unsaturated γ-amino acid active esters into <i>N</i>-Boc-(<i>Z</i>)-α,β-unsaturated γ-lactams through <i>E</i> → <i>Z</i> isomerization.
Authors of publication	Singh, Manjeet; Kumar, Manish; Nalawade, Sachin A.; Puneeth Kumar, DRGKoppalu R; Gopi, Hosahudya N.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	18
Pages of publication	3766 - 3769
a	10.469 ± 0.006 Å
b	9.455 ± 0.006 Å
c	11.567 ± 0.006 Å
α	90°
β	110.556 ± 0.014°
γ	90°
Cell volume	1072.1 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1674
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	0.893
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284327 (current)	2023-06-05	cif/ Updating files of 7159285, 7159286, 7159287, 7159288, 7159289, 7159290 Original log message: Adding full bibliography for 7159285--7159290.cif.	7159286.cif
282643	2023-04-15	cif/ Adding structures of 7159285, 7159286, 7159287, 7159288, 7159289, 7159290 via cif-deposit CGI script.	7159286.cif